GENERAL INFO

Title: 000150788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1042.51849814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2015 -1.9206 -0.1673 2.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1412 -144.6424 -142.4140 -16.1976 -15.6694 0.8567

JOB |

Energies

Energy Value Units
SCF Done: -1042.51841023 Eh
Zero-point correction 0.466109 Eh
Thermal correction to Energy 0.489291 Eh
Thermal correction to Enthalpy 0.490235 Eh
Thermal correction to Gibbs Free Energy 0.415196 Eh
Sum of electronic and zero-point Energies -1042.052301 Eh
Sum of electronic and thermal Energies -1042.029119 Eh
Sum of electronic and thermal Enthalpies -1042.028175 Eh
Sum of electronic and thermal Free Energies -1042.103214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2146 1.9079 0.1446 2.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2290 -144.2031 -142.8555 16.2232 16.0090 0.7617

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